(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

C26H18ClFN2O3 — CID 18823639

IUPAC(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1F
InChIInChI=1S/C26H18ClFN2O3/c1-2-32-23-10-8-16(12-21(23)28)25-17(15-30(29-25)19-6-4-3-5-7-19)13-24-26(31)20-14-18(27)9-11-22(20)33-24/h3-15H,2H2,1H3/b24-13-
InChIKeyIRPANHZXAGRIIX-CFRMEGHHSA-N
MW460.89 g/mol
LogP6.35
Rot. Bonds5

About (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823639) has the molecular formula C26H18ClFN2O3 and a molecular weight of 460.89 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
PubChem CID18823639
Molecular FormulaC26H18ClFN2O3
Molecular Weight460.89 g/mol
Exact Mass460.10
IUPAC Name(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1F
InChIInChI=1S/C26H18ClFN2O3/c1-2-32-23-10-8-16(12-21(23)28)25-17(15-30(29-25)19-6-4-3-5-7-19)13-24-26(31)20-14-18(27)9-11-22(20)33-24/h3-15H,2H2,1H3/b24-13-
InChIKeyIRPANHZXAGRIIX-CFRMEGHHSA-N
XLogP6.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823633
(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823649
(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823625
(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823864
3-benzyl-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127136
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
3-butyl-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4143946
3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 2410978
3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2060122
(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one
CID 18823500
5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506730
5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678445

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823639) is (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1F.
What is the InChIKey of (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is IRPANHZXAGRIIX-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H18ClFN2O3/c1-2-32-23-10-8-16(12-21(23)28)25-17(15-30(29-25)19-6-4-3-5-7-19)13-24-26(31)20-14-18(27)9-11-22(20)33-24/h3-15H,2H2,1H3/b24-13-.
What are the key properties of (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 460.89 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).